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CHEMBRIDGE-ZINC01732852

 MMsINC code: MMs00695119
Type: Ionized
Formula: C6H7F3NO3-
SMILES:   FC(F)(F)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C6H8F3NO3/c7-6(8,9)5(13)10-3-1-2-4(11)12/h1-3H2,(H,10,13)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.12 g/mol  logS: -1.18608  SlogP: -0.3851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457191  Sterimol/B1: 2.58672  Sterimol/B2: 2.58713  Sterimol/B3: 3.20721
  Sterimol/B4: 3.90048  Sterimol/L: 12.63 
 
 Surface and Volume Properties
  Accessible surface: 359.854  Positive charged surface: 146.558  Negative charged surface: 213.297  Volume: 146.625
  Hydrophobic surface: 100.987  Hydrophilic surface: 258.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00695118
CHEMBRIDGE-ZINC01732852